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Compile Data Set for Download or QSAR

Found 62 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S' AND taxid = 10090   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin S


(Mus musculus (Mouse))
BDBM50444314
PNG
(CHEMBL3093935)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)C1CCCCC1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C22H26ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h4-5,8-9,15-16,18H,1-3,6-7,10-13H2,(H,25,27)/t16-,18+/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225138
PNG
(US9328118, 39)
Show SMILES CCN1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1
Show InChI InChI=1S/C22H24F3N7O/c1-3-32-7-4-14(5-8-32)6-9-33-21-16(22(23,24)25)10-15(12-27-21)18-19-20(31(2)13-28-19)30-17(11-26)29-18/h10,12-14H,3-9H2,1-2H3
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US Patent
n/an/a 0.610n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225125
PNG
(US9328118, 26)
Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1
Show InChI InChI=1S/C23H25F3N6O/c1-3-32-9-6-15(7-10-32)8-11-33-18-5-4-16(12-17(18)23(24,25)26)20-21-22(31(2)14-28-21)30-19(13-27)29-20/h4-5,12,14-15H,3,6-11H2,1-2H3
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n/an/a 0.610n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225225
PNG
(US9328118, 158)
Show SMILES CN1CCC[C@@H]1C(=O)N1CC[C@H](C1)OCCOc1ncc(cc1C(F)(F)F)-c1nc(nc2n(C)ccc12)C#N
Show InChI InChI=1/C26H28F3N7O3/c1-34-7-3-4-20(34)25(37)36-9-5-17(15-36)38-10-11-39-24-19(26(27,28)29)12-16(14-31-24)22-18-6-8-35(2)23(18)33-21(13-30)32-22/h6,8,12,14,17,20H,3-5,7,9-11,15H2,1-2H3/t17-,20-/s2
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n/an/a 0.620n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225209
PNG
(US9328118, 141)
Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1cnc(OCCC2CCN(CC2)C2CCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H26F3N7O/c1-33-14-30-21-20(31-19(12-28)32-22(21)33)16-11-18(24(25,26)27)23(29-13-16)35-10-7-15-5-8-34(9-6-15)17-3-2-4-17/h11,13-15,17H,2-10H2,1H3
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n/an/a 0.650n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225128
PNG
(US9328118, 29)
Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1
Show InChI InChI=1/C27H30F3N7O2/c1-35-10-3-4-20(35)26(38)37-11-7-17(8-12-37)9-13-39-21-6-5-18(14-19(21)27(28,29)30)23-24-25(36(2)16-32-24)34-22(15-31)33-23/h5-6,14,16-17,20H,3-4,7-13H2,1-2H3/t20-/s2
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n/an/a 0.660n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225109
PNG
(US9328118, 6)
Show SMILES CN1CCC[C@@H]1C(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1
Show InChI InChI=1/C27H30F3N7O2/c1-35-10-3-4-20(35)26(38)37-11-7-17(8-12-37)9-13-39-21-6-5-18(14-19(21)27(28,29)30)23-24-25(36(2)16-32-24)34-22(15-31)33-23/h5-6,14,16-17,20H,3-4,7-13H2,1-2H3/t20-/s2
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n/an/a 0.690n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225119
PNG
(US9328118, 19)
Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H21F3N6O/c1-30-12-27-19-18(28-17(11-25)29-20(19)30)14-2-3-16(15(10-14)21(22,23)24)31-9-6-13-4-7-26-8-5-13/h2-3,10,12-13,26H,4-9H2,1H3
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n/an/a 0.700n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225156
PNG
(US9328118, 72)
Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-n2nc(nc3n(C)cnc23)C#N)CC1
Show InChI InChI=1S/C24H28F3N8O2/c1-32(2)21(36)14-34-9-6-16(7-10-34)8-11-37-19-5-4-17(12-18(19)24(25,26)27)35-22-23(33(3)15-29-22)30-20(13-28)31-35/h4-5,12,15-16H,6-11,14H2,1-3H3
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n/an/a 0.730n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225154
PNG
(US9328118, 70)
Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)cnc23)C#N)CC1
Show InChI InChI=1/C27H31F3N6O2/c1-2-35-9-5-18(6-10-35)8-12-38-22-4-3-20(13-21(22)27(28,29)30)24-25-26(34-23(14-31)33-24)36(17-32-25)15-19-7-11-37-16-19/h3-4,13,17-19H,2,5-12,15-16H2,1H3
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n/an/a 0.760n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225123
PNG
(US9328118, 24)
Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1ccc(OCCC2CCN(CCO)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C23H25F3N6O2/c1-31-14-28-21-20(29-19(13-27)30-22(21)31)16-2-3-18(17(12-16)23(24,25)26)34-11-6-15-4-7-32(8-5-15)9-10-33/h2-3,12,14-15,33H,4-11H2,1H3
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n/an/a 0.800n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225127
PNG
(US9328118, 28)
Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1cnc(OCCC2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N7O/c1-30-11-27-17-16(28-15(9-24)29-18(17)30)13-8-14(20(21,22)23)19(26-10-13)31-7-4-12-2-5-25-6-3-12/h8,10-12,25H,2-7H2,1H3
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n/an/a 0.810n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225139
PNG
(US9328118, 40)
Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)cnc23)C#N)CC1
Show InChI InChI=1/C26H29F3N8O2/c1-35-8-3-4-19(35)25(38)37-9-5-16(6-10-37)7-11-39-24-18(26(27,28)29)12-17(14-31-24)21-22-23(36(2)15-32-22)34-20(13-30)33-21/h12,14-16,19H,3-11H2,1-2H3/t19-/s2
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n/an/a 0.850n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225202
PNG
(US9328118, 122)
Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1ccc(OCCC2CCN(CC(=O)N3CC[C@H](F)C3)CC2)c(c1)C(F)(F)F
Show InChI InChI=1/C27H29F4N7O2/c1-36-16-33-25-24(34-22(13-32)35-26(25)36)18-2-3-21(20(12-18)27(29,30)31)40-11-7-17-4-8-37(9-5-17)15-23(39)38-10-6-19(28)14-38/h2-3,12,16-17,19H,4-11,14-15H2,1H3/t19-/s2
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n/an/a 0.870n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225203
PNG
(US9328118, 135)
Show SMILES Cn1ccc2c(nc(nc12)C#N)-c1cnc(OCC2CCN(CC2)C(=O)C2CCN(CC(C)(C)O)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C30H36F3N7O3/c1-29(2,42)18-39-10-6-20(7-11-39)28(41)40-12-4-19(5-13-40)17-43-27-23(30(31,32)33)14-21(16-35-27)25-22-8-9-38(3)26(22)37-24(15-34)36-25/h8-9,14,16,19-20,42H,4-7,10-13,17-18H2,1-3H3
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n/an/a 0.890n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225185
PNG
(US9328118, 105)
Show SMILES CN1CCC[C@H]1C(=O)N1CCC(COc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)ccc23)C#N)CC1
Show InChI InChI=1/C31H35F3N6O3/c1-38-10-2-3-25(38)30(41)39-11-6-20(7-12-39)19-43-26-5-4-22(15-24(26)31(32,33)34)28-23-8-13-40(17-21-9-14-42-18-21)29(23)37-27(16-35)36-28/h4-5,8,13,15,20-21,25H,2-3,6-7,9-12,14,17-19H2,1H3/t21?,25-/s2
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n/an/a 0.910n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225190
PNG
(US9328118, 110)
Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CCO)ccc23)C#N)CC1
Show InChI InChI=1S/C25H28F3N5O2/c1-2-32-9-5-17(6-10-32)8-14-35-21-4-3-18(15-20(21)25(26,27)28)23-19-7-11-33(12-13-34)24(19)31-22(16-29)30-23/h3-4,7,11,15,17,34H,2,5-6,8-10,12-14H2,1H3
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n/an/a 0.910n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225148
PNG
(US9328118, 54)
Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)ccc23)C#N)CC1
Show InChI InChI=1/C28H32F3N5O2/c1-2-35-10-5-19(6-11-35)9-14-38-24-4-3-21(15-23(24)28(29,30)31)26-22-7-12-36(17-20-8-13-37-18-20)27(22)34-25(16-32)33-26/h3-4,7,12,15,19-20H,2,5-6,8-11,13-14,17-18H2,1H3
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n/an/a 0.940n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225129
PNG
(US9328118, 30)
Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)ccc23)C#N)CC1
Show InChI InChI=1/C32H37F3N6O3/c1-39-11-2-3-26(39)31(42)40-12-6-21(7-13-40)10-16-44-27-5-4-23(17-25(27)32(33,34)35)29-24-8-14-41(19-22-9-15-43-20-22)30(24)38-28(18-36)37-29/h4-5,8,14,17,21-22,26H,2-3,6-7,9-13,15-16,19-20H2,1H3/t22?,26-/s2
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n/an/a 0.970n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444318
PNG
(CHEMBL3093940)
Show SMILES O=C(NCC#N)[C@@H]1C[C@H](C[C@H]1C(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H23N3O5S/c20-6-7-21-18(23)16-12-15(28(25,26)14-4-2-1-3-5-14)13-17(16)19(24)22-8-10-27-11-9-22/h1-5,15-17H,7-13H2,(H,21,23)/t15-,16-,17-/m1/s1
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PC sid
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n/an/a 1n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444315
PNG
(CHEMBL3093934)
Show SMILES Clc1ccccc1S(=O)(=O)[C@@H]1C[C@H](N(C1)C(=O)c1ccccc1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C22H20ClN3O4S/c23-17-8-4-5-9-19(17)31(29,30)16-12-18(20(27)25-22(14-24)10-11-22)26(13-16)21(28)15-6-2-1-3-7-15/h1-9,16,18H,10-13H2,(H,25,27)/t16-,18+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225200
PNG
(US9328118, 120)
Show SMILES Cn1cnc2c(nc(nc12)C#N)-c1ccc(OCCC2CCN(CC(=O)N3CCC(CC3)C#N)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H31F3N8O2/c1-38-18-35-27-26(36-24(16-34)37-28(27)38)21-2-3-23(22(14-21)29(30,31)32)42-13-8-19-4-9-39(10-5-19)17-25(41)40-11-6-20(15-33)7-12-40/h2-3,14,18-20H,4-13,17H2,1H3
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225121
PNG
(US9328118, 21)
Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CCO)ccc23)C#N)CC1
Show InChI InChI=1S/C27H31F3N6O3/c1-34(2)24(38)17-35-9-5-18(6-10-35)8-14-39-22-4-3-19(15-21(22)27(28,29)30)25-20-7-11-36(12-13-37)26(20)33-23(16-31)32-25/h3-4,7,11,15,18,37H,5-6,8-10,12-14,17H2,1-2H3
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225107
PNG
(US9328118, 3)
Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(C)ccc23)C#N)CC1
Show InChI InChI=1S/C26H29F3N6O2/c1-33(2)23(36)16-35-11-6-17(7-12-35)9-13-37-21-5-4-18(14-20(21)26(27,28)29)24-19-8-10-34(3)25(19)32-22(15-30)31-24/h4-5,8,10,14,17H,6-7,9,11-13,16H2,1-3H3
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225140
PNG
(US9328118, 41)
Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)ccc23)C#N)CC1
Show InChI InChI=1/C27H30F3N7O2/c1-35-9-3-4-21(35)26(38)37-11-5-17(6-12-37)8-13-39-25-20(27(28,29)30)14-18(16-32-25)23-19-7-10-36(2)24(19)34-22(15-31)33-23/h7,10,14,16-17,21H,3-6,8-9,11-13H2,1-2H3/t21-/s2
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n/an/a 1.10n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225106
PNG
(US9328118, 2)
Show SMILES Cn1ccc2c(nc(nc12)C#N)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C22H22F3N5O/c1-30-10-6-16-20(28-19(13-26)29-21(16)30)15-2-3-18(17(12-15)22(23,24)25)31-11-7-14-4-8-27-9-5-14/h2-3,6,10,12,14,27H,4-5,7-9,11H2,1H3
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225155
PNG
(US9328118, 71)
Show SMILES CCN1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)cnc23)C#N)CC1
Show InChI InChI=1/C26H30F3N7O2/c1-2-35-7-3-17(4-8-35)6-10-38-25-20(26(27,28)29)11-19(13-31-25)22-23-24(34-21(12-30)33-22)36(16-32-23)14-18-5-9-37-15-18/h11,13,16-18H,2-10,14-15H2,1H3
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225126
PNG
(US9328118, 27)
Show SMILES CCN1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(C)ccc23)C#N)CC1
Show InChI InChI=1S/C23H25F3N6O/c1-3-32-9-4-15(5-10-32)7-11-33-22-18(23(24,25)26)12-16(14-28-22)20-17-6-8-31(2)21(17)30-19(13-27)29-20/h6,8,12,14-15H,3-5,7,9-11H2,1-2H3
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225161
PNG
(US9328118, 77)
Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)cnc23)C#N)CC1
Show InChI InChI=1/C31H36F3N7O3/c1-39-10-2-3-24(39)30(42)40-11-6-20(7-12-40)9-14-44-25-5-4-22(15-23(25)31(32,33)34)27-28-29(38-26(16-35)37-27)41(19-36-28)17-21-8-13-43-18-21/h4-5,15,19-21,24H,2-3,6-14,17-18H2,1H3/t21?,24-/s2
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50336041
PNG
(1-methyl-6-(4-(2-(1-(oxazol-2-ylmethyl)piperidin-4...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCN(Cc3ncco3)CC2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C26H25F3N6O2/c1-34-16-32-25-21(14-30)33-20(13-22(25)34)18-2-3-23(19(12-18)26(27,28)29)36-10-6-17-4-8-35(9-5-17)15-24-31-7-11-37-24/h2-3,7,11-13,16-17H,4-6,8-10,15H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50030823
PNG
(CHEMBL3342553)
Show SMILES CNC(=O)O[C@H]1COc2ccc(cc2[C@@H]1NC(=O)c1ccc(F)cc1)N1CCN(CC1)C1COC1
Show InChI InChI=1/C25H29FN4O5/c1-27-25(32)35-22-15-34-21-7-6-18(29-8-10-30(11-9-29)19-13-33-14-19)12-20(21)23(22)28-24(31)16-2-4-17(26)5-3-16/h2-7,12,19,22-23H,8-11,13-15H2,1H3,(H,27,32)(H,28,31)/t22-,23-/s2
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n/an/a 1.70n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225196
PNG
(US9328118, 116)
Show SMILES Cn1ccc2c(nc(nc12)C#N)-c1cnc(OCCC2CCNCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C21H21F3N6O/c1-30-8-4-15-18(28-17(11-25)29-19(15)30)14-10-16(21(22,23)24)20(27-12-14)31-9-5-13-2-6-26-7-3-13/h4,8,10,12-13,26H,2-3,5-7,9H2,1H3
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n/an/a 1.80n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225147
PNG
(US9328118, 52)
Show SMILES CCN1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)ccc23)C#N)CC1
Show InChI InChI=1/C27H31F3N6O2/c1-2-35-8-3-18(4-9-35)7-12-38-26-22(27(28,29)30)13-20(15-32-26)24-21-5-10-36(16-19-6-11-37-17-19)25(21)34-23(14-31)33-24/h5,10,13,15,18-19H,2-4,6-9,11-12,16-17H2,1H3
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225150
PNG
(US9328118, 58)
Show SMILES FC(F)(F)c1cc(ccc1OCCC1CCNCC1)-c1nc(nc2n(CC3CCCO3)ccc12)C#N
Show InChI InChI=1/C26H28F3N5O2/c27-26(28,29)21-14-18(3-4-22(21)36-13-8-17-5-9-31-10-6-17)24-20-7-11-34(16-19-2-1-12-35-19)25(20)33-23(15-30)32-24/h3-4,7,11,14,17,19,31H,1-2,5-6,8-10,12-13,16H2
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444313
PNG
(CHEMBL3093936)
Show SMILES CC(=O)N1C[C@@H](C[C@H]1C(=O)NC1(CC1)C#N)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C17H18ClN3O4S/c1-11(22)21-9-12(26(24,25)15-5-3-2-4-13(15)18)8-14(21)16(23)20-17(10-19)6-7-17/h2-5,12,14H,6-9H2,1H3,(H,20,23)/t12-,14+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225144
PNG
(US9328118, 47)
Show SMILES CN1CCC(CC1)NC(=O)Cn1ccc2c(nc(nc12)C#N)-c1ccc(OCCC2CCOCC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H33F3N6O3/c1-37-10-4-21(5-11-37)34-26(39)18-38-12-6-22-27(35-25(17-33)36-28(22)38)20-2-3-24(23(16-20)29(30,31)32)41-15-9-19-7-13-40-14-8-19/h2-3,6,12,16,19,21H,4-5,7-11,13-15,18H2,1H3,(H,34,39)
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225117
PNG
(US9328118, 15)
Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCCO4)ccc23)C#N)CC1
Show InChI InChI=1/C32H37F3N6O3/c1-39-12-2-5-26(39)31(42)40-13-8-21(9-14-40)11-17-44-27-7-6-22(18-25(27)32(33,34)35)29-24-10-15-41(20-23-4-3-16-43-23)30(24)38-28(19-36)37-29/h6-7,10,15,18,21,23,26H,2-5,8-9,11-14,16-17,20H2,1H3/t23?,26-/s2
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n/an/a 2.10n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225152
PNG
(US9328118, 66)
Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)ccc23)C#N)CC1
Show InChI InChI=1/C30H35F3N6O3/c1-37(2)27(40)18-38-10-5-20(6-11-38)9-14-42-25-4-3-22(15-24(25)30(31,32)33)28-23-7-12-39(17-21-8-13-41-19-21)29(23)36-26(16-34)35-28/h3-4,7,12,15,20-21H,5-6,8-11,13-14,17-19H2,1-2H3
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n/an/a 2.10n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225171
PNG
(US9328118, 88)
Show SMILES CCN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCCO4)ccc23)C#N)CC1
Show InChI InChI=1/C28H32F3N5O2/c1-2-35-11-7-19(8-12-35)10-15-38-24-6-5-20(16-23(24)28(29,30)31)26-22-9-13-36(18-21-4-3-14-37-21)27(22)34-25(17-32)33-26/h5-6,9,13,16,19,21H,2-4,7-8,10-12,14-15,18H2,1H3
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n/an/a 2.30n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225163
PNG
(US9328118, 79)
Show SMILES CN1CCC[C@H]1C(=O)N1CCC(CCOc2ncc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)cnc23)C#N)CC1
Show InChI InChI=1/C30H35F3N8O3/c1-39-8-2-3-23(39)29(42)40-9-4-19(5-10-40)7-12-44-28-22(30(31,32)33)13-21(15-35-28)25-26-27(38-24(14-34)37-25)41(18-36-26)16-20-6-11-43-17-20/h13,15,18-20,23H,2-12,16-17H2,1H3/t20?,23-/s2
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Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323257
PNG
(1-methyl-6-(4-(pyridin-2-ylmethoxy)-3-(trifluorome...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccccn2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323247
PNG
(6-(4-(3-(dimethylamino)propoxy)-3-(trifluoromethyl...)
Show SMILES CN(C)CCCOc1ccc(cc1C(F)(F)F)-c1cc2n(C)cnc2c(n1)C#N
Show InChI InChI=1S/C20H20F3N5O/c1-27(2)7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)26-15)25-12-28(17)3/h5-6,9-10,12H,4,7-8H2,1-3H3
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


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More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225122
PNG
(US9328118, 23)
Show SMILES FC(F)(F)c1cc(ccc1OCCC1CCNCC1)-c1nc(nc2n(CC3CCOC3)ccc12)C#N
Show InChI InChI=1/C26H28F3N5O2/c27-26(28,29)21-13-19(1-2-22(21)36-12-7-17-3-8-31-9-4-17)24-20-5-10-34(15-18-6-11-35-16-18)25(20)33-23(14-30)32-24/h1-2,5,10,13,17-18,31H,3-4,6-9,11-12,15-16H2
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n/an/a 3n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM225186
PNG
(US9328118, 106)
Show SMILES CCN1CCC(COc2ccc(cc2C(F)(F)F)-c2nc(nc3n(CC4CCOC4)ccc23)C#N)CC1
Show InChI InChI=1/C27H30F3N5O2/c1-2-34-9-5-18(6-10-34)17-37-23-4-3-20(13-22(23)27(28,29)30)25-21-7-11-35(15-19-8-12-36-16-19)26(21)33-24(14-31)32-25/h3-4,7,11,13,18-19H,2,5-6,8-10,12,15-17H2,1H3
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n/an/a 3.20n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
First, spleen cells collected from C57BL/6 mice were seeded in a 96-well plate so as to be a 1 105 cells/well, then, 5-fold dilution of 10 mM DMSO s...


US Patent US9328118 (2016)

More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50030822
PNG
(CHEMBL3342554)
Show SMILES CNC(=O)O[C@H]1CCc2ccc(cc2[C@@H]1NC(=O)c1ccc(F)cc1)N1CCN(CC1)C1COC1
Show InChI InChI=1/C26H31FN4O4/c1-28-26(33)35-23-9-5-17-4-8-20(30-10-12-31(13-11-30)21-15-34-16-21)14-22(17)24(23)29-25(32)18-2-6-19(27)7-3-18/h2-4,6-8,14,21,23-24H,5,9-13,15-16H2,1H3,(H,28,33)(H,29,32)/t23-,24-/s2
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n/an/a 3.90n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S using benzyloxycarbonyl-L-Leucyl-L-Arginine 4-Methyl-coumaryl-7-amide substrate by FRET assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50444317
PNG
(CHEMBL3093932)
Show SMILES FC(F)(F)c1ccccc1S(=O)(=O)[C@H]1CN[C@@H](C1)C(=O)NC1(CC1)C#N
Show InChI InChI=1S/C16H16F3N3O3S/c17-16(18,19)11-3-1-2-4-13(11)26(24,25)10-7-12(21-8-10)14(23)22-15(9-20)5-6-15/h1-4,10,12,21H,5-8H2,(H,22,23)/t10-,12+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Pharma Research and Early

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin-S using Z-Val-Val-Arg-AMC as substrate up to 20 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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n/an/a 6.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S-mediated proteolytic cleavage of MHC2 associated invariant chain in mouse splenocytes assessed as accumulation of lip10 by ...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM25134
PNG
(2-cyano-pyrropyrimidine, 2 | 7-(2-cyclohexylethyl)...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C28H34N6O2/c1-21(35)32-13-15-33(16-14-32)24-7-9-26(10-8-24)36-20-25-17-23-19-30-27(18-29)31-28(23)34(25)12-11-22-5-3-2-4-6-22/h7-10,17,19,22H,2-6,11-16,20H2,1H3
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n/an/a 10n/an/an/an/a7.022



Novartis



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM19859
PNG
((2S)-N-(cyanomethyl)-3-cyclohexyl-2-(phenylformami...)
Show SMILES O=C(NCC#N)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
Show InChI InChI=1S/C18H23N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,12-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/a 13n/a 40n/an/a6.522



Merck Frosst Centre for Therapeutic Research



Assay Description
Prior to the addition of substrate, different concentrations of the inhibitor ranging from 100 uM to 0.2 nM were preincubated for 15 min with enzyme ...


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Ligand-Target Pair
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